Nanosize Structures and Energy Parameters of Doped Silicon Clusters Passivated by Hydrogen

Автор(ы) M.Yu. Tashmetov, A.B. Normurodov , N.T. Sulaymanov, Sh. Makhkamov , F.T. Umarova , A.V. Khugaev, Kh.M. Kholmedov
Принадлежность

Institute of Nuclear Physics, 100214 Tashkent, Uzbekistan

Е-mail normurodov@inp.uz
Выпуск Том 10, Год 2018, Номер 3
Даты Получено 14.02.2018; в отредактированной форме 04.06.2018; опубликовано online 25.06.2018
Ссылка M.Yu. Tashmetov, A.B. Normurodov, N.T. Sulaymanov, et al., J. Nano- Electron. Phys. 10 No 3, 03011 (2018)
DOI https://doi.org/10.21272/jnep.10(3).03011
PACS Number(s) 36.40.Mr, 61.46.Bc
Ключевые слова Nanostructure (18) , Nanosilicon (2) , Doped (14) , Boron (8) , Phosphorus, DFT calculation.
Аннотация

The paper considers the computer model of silicon clusters doped with boron and phosphorus, and the effect of hydrogen on their structure and energy parameters. While calculating nanostructure formation, the model assumes hydrogenated Si29 clusters with substitution of a matrice atom with B and P impurities and insertion of one or some hydrogen atoms. Nanostructured defect complexes of Si-P-H or Si-B-H are suggested to be formed under hudrogen insertion, with their stability depending on the hydrogen atom number and the dopant type. Computer modelling and optimization calculations were carried out in the frame of nonempyrical modelling methods for structure and properties of multiparticle systems - ORCA under the approximation of local electron state density.

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